[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methanamine

• ChemBase ID: 308555
• Molecular Formular: C6H11N3S
• Molecular Mass: 157.23664
• Monoisotopic Mass: 157.06736837
• SMILES: c1(n(c(cn1)CN)C)SC
• Canonical SMILES: CSc1ncc(n1C)CN
• InChI: InChI=1S/C6H11N3S/c1-9-5(3-7)4-8-6(9)10-2/h4H,3,7H2,1-2H3
• InChIKey: NPSIXRQSUMAWQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methanamine
• IUPAC Traditional name: [3-methyl-2-(methylsulfanyl)imidazol-4-yl]methanamine
• Synonyms: 1-[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methanamine

Database IDs

• CAS Number: 1177350-25-2
• MDL Number: MFCD11505300

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3945215
• LogD (pH = 7.4): -0.87630564
• Log P: 0.43668857
• Molar Refractivity: 44.4926 cm^3
• Polarizability: 17.172735 Å^3
• Polar Surface Area: 43.84 Å^2